methyl 4-aminopyrazolo[3,2-c][1,2,4]triazine-3-carboxylate

• ChemBase ID: 123700
• Molecular Formular: C7H7N5O2
• Molecular Mass: 193.16278
• Monoisotopic Mass: 193.05997449
• SMILES: c1(n2c(nnc1C(=O)OC)ccn2)N
• Canonical SMILES: COC(=O)c1nnc2n(c1N)ncc2
• InChI: InChI=1S/C7H7N5O2/c1-14-7(13)5-6(8)12-4(10-11-5)2-3-9-12/h2-3H,8H2,1H3
• InChIKey: XSZCLZWQSTXVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-aminopyrazolo[3,2-c][1,2,4]triazine-3-carboxylate
• IUPAC Traditional name: methyl 4-aminopyrazolo[3,2-c][1,2,4]triazine-3-carboxylate
• Synonyms: methyl 4-aminopyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

Database IDs

• PubChem SID: 162218053
• PubChem CID: 43839785

CALCULATED PROPERTIES

• Acid pKa: 19.42278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22711821
• LogD (pH = 7.4): -0.22710516
• Log P: -0.22710499
• Molar Refractivity: 59.2439 cm^3
• Polarizability: 17.234972 Å^3
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true